dc.contributor.author | Fernández de Luis, Roberto | |
dc.contributor.author | Bazán Blau, Begoña del Pilar | |
dc.contributor.author | Urtiaga Greaves, Miren Karmele | |
dc.contributor.author | Barandika Argoitia, Miren Gotzone | |
dc.contributor.author | Fidalgo Marijuan, Arkaitz | |
dc.contributor.author | Llano Tomé, Francisco | |
dc.contributor.author | Arriortua Marcaida, María Isabel | |
dc.date.accessioned | 2018-01-11T16:09:53Z | |
dc.date.available | 2018-01-11T16:09:53Z | |
dc.date.issued | 2015-07-09 | |
dc.identifier.citation | CrystEngComm 17 : 6346–6354 (2015) // https://doi.org/10.1039/c5ce01033k | es_ES |
dc.identifier.issn | 1466-8033 | |
dc.identifier.uri | http://hdl.handle.net/10810/24523 | |
dc.description.abstract | Phase transformations in solid coordination frameworks (SCFs) are of interest for several applications, and this work reports on a crystal-to-crystal transformation found for a CuII-based SCF. Thus, combination of PDC and (py)2C(OH)2 ligands, where PDC is pyridine-2,5-dicarboxylate and (py)2C(OH)2 is the derivative gem-diol of di-2-pyridyl ketone ((py)2CO), produces [Cu(PDC)((py)2C(OH)2)(H2O)] (1). Compound 1 transforms into [Cu(PDC)((py)2C(OH)2)] (2) by thermally-induced loss of water. Characterization of both compounds has been carried out by means of IR spectroscopy, single crystal and powdered sample X-ray diffraction (XRD) through conventional and synchrotron radiation, thermogravimetry (TG), X-ray thermodiffractometry (TDX), and scanning electron microscopy (SEM). Since the molecules of water in 1 are coordinated to the metal ions, their removal provokes local distortions on the coordination sphere (square pyramidal for 1 and square planar for 2), which extend through the whole framework affecting the hydrogen bond system and the packing (2D for 1 and 0D for 2). In fact, the wavy nature of the planes in 1 becomes sharper in 2, producing an oscillation of the framework: i.e., open (1) and close (2) accordion. The crystal-to-crystal transformation is reversible (1↔2) and hysteresis has been observed associated to it. Quantum-mechanical calculations based on the density functional theory (DFT) show that the 1↔2 structural rearrangement involves a high amount of energy, meaning that the role of the coordinated molecule of water exceeds the mere formation of hydrogen bonds. | es_ES |
dc.description.sponsorship | Ministerio de Economía y Competitividad(MAT2013-42092-R), Gobierno Vasco (Basque University System Research Group, IT-630-13) and UPV/EHU (UFI 11/15) and Ministerio de Ciencia e Innovación (BES-2011-045781). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | The Royal Society of Chemistry | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/MAT2013-42092-R | |
dc.relation | info:eu-repo/grantAgreement/MICINN/BES-2011-045781 | |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.subject | solid coordination framework | es_ES |
dc.subject | crystal-to-crystal transformation | es_ES |
dc.subject | synchrotron X-ray diffraction | es_ES |
dc.subject | DFT calculations | es_ES |
dc.title | Water-induced phased transformation of a CuII-coordination framework with pyridine-2,5-dicarboxylate and di-2-pyridyl ketone: synchrotron radiation analysis | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © The Royal Society of Chemistry 2015 | es_ES |
dc.relation.publisherversion | http://pubs.rsc.org/en/content/articlepdf/2015/ce/c5ce01033k | es_ES |
dc.identifier.doi | 10.1039/c5ce01033k | |
dc.contributor.funder | Ministerio de Economía y Competitividad | |
dc.contributor.funder | Gobierno Vasco | |
dc.contributor.funder | UPV/EHU | |
dc.contributor.funder | Ministerio de Ciencia e Innovación | |